N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide

C17H23ClFN3O2 — CID 20968798

IUPACN-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C17H23ClFN3O2/c1-2-3-7-20-16(23)12-22-9-4-8-21(17(22)24)11-13-5-6-14(19)10-15(13)18/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,20,23)
InChIKeyHKUXCMAODYMCLT-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.02
Rot. Bonds7

About N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide

N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide (PubChem CID 20968798) has the molecular formula C17H23ClFN3O2 and a molecular weight of 355.84 g/mol. Its IUPAC name is N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide
PubChem CID20968798
Molecular FormulaC17H23ClFN3O2
Molecular Weight355.84 g/mol
Exact Mass355.15
IUPAC NameN-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C17H23ClFN3O2/c1-2-3-7-20-16(23)12-22-9-4-8-21(17(22)24)11-13-5-6-14(19)10-15(13)18/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,20,23)
InChIKeyHKUXCMAODYMCLT-UHFFFAOYSA-N
XLogP3.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide?
The IUPAC name of N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide (CID 20968798) is N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide is CCCCNC(=O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O.
What is the InChIKey of N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide?
The InChIKey is HKUXCMAODYMCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O2/c1-2-3-7-20-16(23)12-22-9-4-8-21(17(22)24)11-13-5-6-14(19)10-15(13)18/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,20,23).
What are the key properties of N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide?
N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide has a molecular weight of 355.84 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide is sourced from PubChem (CID 20968798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).